MMsINC Database Search


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MMsINC code: MMs02477544

Type: Ionized
Formula: C₈H₆FN₄O₄S₃-

SMILES:

s1c(nnc1S(=O)([O-])=[NH])NS(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C8H6FN4O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4H,(H2-,10,11,13,14,15)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.89701 kcal/mol

Physical Properties
Molecular Weight: 337.356 g/mol	logS: -4.13265	SlogP: 0.4496	Reactive groups: 0

Topological Properties
Globularity: 0.16468	Sterimol/B1: 2.5355	Sterimol/B2: 3.75007	Sterimol/B3: 5.30684
Sterimol/B4: 5.79904	Sterimol/L: 12.3984

Surface and Volume Properties
Accessible surface: 471.41	Positive charged surface: 147.67	Negative charged surface: 323.74	Volume: 231.625
Hydrophobic surface: 236.131	Hydrophilic surface: 235.279

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02477543
NCID-ZINC05579284